MiMeDB: Showing metabocard for CDP-1,2-ditetradec-7-enoylglycerol (MMDBc0031600)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:40:55 UTC

Update Date

2022-08-31 18:22:22 UTC

Metabolite ID

MMDBc0031600

Metabolite Identification

Common Name

CDP-1,2-ditetradec-7-enoylglycerol

Description

Cdp-1,2-ditetradec-7-enoylglycerol belongs to the class of CDP-Diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101207452D          

 60 61  0  0  1  0            999 V2000
    0.9826   17.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   17.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   16.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   16.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   15.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   17.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   18.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   17.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   17.4204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8513   16.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   17.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3195   16.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   15.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   15.4929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   16.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   14.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   15.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   14.2554    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734   14.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   14.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   13.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   13.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   12.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1774   11.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774   10.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918   10.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063   10.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7497    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7497    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   11.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   10.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   10.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   10.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   17.9634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1319   18.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   18.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3762   18.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END


  Mrv0541 10101207452D          

 60 61  0  0  1  0            999 V2000
    0.9826   17.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   17.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   16.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   16.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   15.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   17.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   18.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   17.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   17.4204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8513   16.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   17.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3195   16.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195   15.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   15.4929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   16.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   14.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   15.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   14.2554    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734   14.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   14.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   13.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   13.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   12.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1774   11.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774   10.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918   10.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063   10.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7497    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7497    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0352    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3208    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6063    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   11.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   10.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   10.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   10.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    6.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1774    9.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   17.9634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1319   18.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   18.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3762   18.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031600

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC\C=C/CCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/b15-13-,16-14-/t32-,33-,37-,38-,39-/m1/s1

> <INCHI_KEY>
VDJIEKQUDMPHPA-BJJNMLJPSA-N

> <FORMULA>
C40H69N3O15P2

> <MOLECULAR_WEIGHT>
893.9345

> <EXACT_MASS>
893.420391577

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
92.13001414276218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
6.780261060808205

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.252975851119642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.859045346136706

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626395

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
224.03970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
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HETATM    3  N   UNK     0      -0.603  30.789   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.134  30.950   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.039  29.704   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.760  32.357   0.000  0.00  0.00           N+0
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HETATM    8  C   UNK     0      -0.324  33.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.292  32.518   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.322  31.374   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.729  32.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.063  31.230   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.063  29.690   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -9.397  28.920   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0     -10.167  30.254   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.627  27.586   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.730  28.150   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0     -10.730  26.610   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0     -12.270  26.610   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -9.190  26.610   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.730  25.070   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.064  24.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.064  22.760   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.398  21.990   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.398  20.450   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.731  19.680   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -16.065  20.450   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.731  18.140   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.065  17.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.065  15.830   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.399  15.060   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.732  15.830   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.066  15.060   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.066  13.520   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.732  12.750   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.399  13.520   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.065  12.750   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.731  13.520   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.398  12.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.064  13.520   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.730  21.990   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.730  20.450   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.064  19.680   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.397  19.680   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.397  18.140   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.063  17.370   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.063  15.830   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.729  15.060   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.729  13.520   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.063  12.750   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.397  13.520   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.397  15.060   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.730  15.830   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.730  17.370   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.064  18.140   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.398  17.370   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.568  33.532   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.713  34.562   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.062  33.852   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.436  35.259   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   59                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   57                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   23   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   11   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57    9   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

Synonyms

Value	Source
({[(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinate	Generator

Molecular Formula

C₄₀H₆₉N₃O₁₅P₂

Average Mass

893.9345

Monoisotopic Mass

893.420391577

IUPAC Name

[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxy]phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/b15-13-,16-14-/t32-,33-,37-,38-,39-/m1/s1

InChI Key

VDJIEKQUDMPHPA-BJJNMLJPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-diacylglycerols

Alternative Parents

Substituents

Cdp-diacylglycerol
Pyrimidine ribonucleoside diphosphate
Diacyl-glycerol-3-pyrophosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Monoalkyl phosphate
Pyrimidone
Fatty acid ester
Aminopyrimidine
Fatty acyl
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.96	ALOGPS
logP	6.78	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	224.04 m³·mol⁻¹	ChemAxon
Polarizability	92.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0910001010-cea5a394bc149e2df05c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1910001000-8c510bbae150b5504fc3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2920100000-a9f37022ed66c61df7bf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0980004040-d345b441f35c2237ec8a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-4982303010-fdc75eebbebf4f8408aa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-5910000000-8b2cf512a736f876a444	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for CDP-1,2-ditetradec-7-enoylglycerol (MMDBc0031600)

MOL for #<Metabolite:0x00007f46e51ca4c0>

3D MOL for #<Metabolite:0x00007f46e51ca4c0>

3D SDF for #<Metabolite:0x00007f46e51ca4c0>

3D-SDF for #<Metabolite:0x00007f46e51ca4c0>

PDB for #<Metabolite:0x00007f46e51ca4c0>

3D PDB for #<Metabolite:0x00007f46e51ca4c0>

SMILES for #<Metabolite:0x00007f46e51ca4c0>

INCHI for #<Metabolite:0x00007f46e51ca4c0>

Structure for #<Metabolite:0x00007f46e51ca4c0>

3D Structure for #<Metabolite:0x00007f46e51ca4c0>